2-cyclopropyl-2-hydroxyacetonitrile

• ChemBase ID: 285188
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C1(CC1)C(C#N)O
• Canonical SMILES: OC(C1CC1)C#N
• InChI: InChI=1S/C5H7NO/c6-3-5(7)4-1-2-4/h4-5,7H,1-2H2
• InChIKey: ILJKKAIQFPEIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-hydroxyacetonitrile
• IUPAC Traditional name: 2-cyclopropyl-2-hydroxyacetonitrile
• Synonyms: 2-cyclopropyl-2-hydroxyacetonitrile

Database IDs

• MDL Number: MFCD14622836
• PubChem SID: 180670719
• PubChem CID: 11389359

CALCULATED PROPERTIES

• Acid pKa: 12.291936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009888597
• LogD (pH = 7.4): 0.009883103
• Log P: 0.009888668
• Molar Refractivity: 25.0125 cm^3
• Polarizability: 9.697537 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.406

Product Information

• Purity: 95%